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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at MP3=FULL/cc-pVDZ
Calculated values were scaled by 0.9403.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 325 125 0.615
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.302
HCN+ hydrogen cyanide cation 1 Σ 3050 3512 462 0.868
HCN+ hydrogen cyanide cation 2 Σ 1800 2699 899 0.667
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.315
C10H8 naphthalene 27 B2g 770 580 -190 1.327
CH3CH2CH2CH3 Butane 5 Ag 1442 404 -1038 3.568
CH3CH2CH2CH3 Butane 8 Ag 1151 812 -339 1.418
CH3CH2CH2CH3 Butane 36 Bu 271 2983 2712 0.091
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.772
CHSNH2 thioformamide 12 A" 393 204 -189 1.928
C3F6 hexafluoropropene 21 A" 60 36 -24 1.660
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
C3H6O Oxetane 18 B1 90 43 -47 2.102
C3O2 Carbon suboxide 7 Πu 61 38 -23 1.606
HCNO fulminic acid 5 torsion Π 224 131 -93 1.712
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2416 4.649
P(CH3)3 trimethylphosphine 22 E 259 193 -66 1.341
C6H6 Benzvalene 10 A1 996 730 -266 1.364
H2CS- thioformaldehyde anion 4 B1 450 -162 -612 -2.770
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.292
CN Cyano radical 1 Σ 2042 2505 463 0.815
C2H Ethynyl radical 3 torsion Π 372 730 359 0.509
CH3 Methyl radical 2 torsion A2" 606 371 -236 1.635
CH2OH Hydroxymethyl radical 9 torsion A 234 423 189 0.553
HCCN cyanomethylene 5 Π 129 -390 -518 -0.331
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
CH2Cl chloromethyl radical 4 B1 402 -242 -644 -1.661
BF3+ boron trifluoride cation 5 B2 1791 3141 1350 0.570
HN3+ Hydrazoic acid cation 2 A' 1850 2837 987 0.652
CaBr2 Calcium dibromide 3 Πu 72 32 -40 2.251
HOCl+ hypochlorous acid cation 3 A' 830 1214 384 0.683
O3 Ozone 3 B2 1042 1659 617 0.628
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.283
NO Nitric oxide 1 Σ 1876 2740 864 0.685
NO2 Nitrogen dioxide 3 B2 1618 2676 1058 0.605
AsSe Arsenic monoselenide 1 Σ 280 414 134 0.676
VO Vanadium monoxide 1 Σ 1002 1775 773 0.564
C3 carbon trimer 3 Πu 63 131 68 0.483
SiP Silicon monophosphide 1 Σ 611 905 294 0.675
S3 Sulfur trimer 2 A1 281 559 278 0.503
SiH2D2 silane-d2 6 B1 2183 1559 -624 1.401
SiH2D2 silane-d2 8 B2 1601 2157 556 0.742
PO Phosphorus monoxide 1 Σ 1220 4408 3188 0.277
B4H10 Tetraborane(10) 10 A1 827 642 -185 1.289
B4H10 Tetraborane(10) 11 A1 785 538 -247 1.459
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.619
B4H10 Tetraborane(10) 19 A2 662 393 -269 1.685
B5H9 pentaborane9 13 B1 240 578 338 0.415
B5H9 pentaborane9 16 B2 1036 758 -278 1.367
B5H9 pentaborane9 18 B2 600 450 -150 1.334
B5H9 pentaborane9 22 E 1409 1026 -383 1.374
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.646
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.669
H2POH Phosphinous acid 9 A" 375 233 -142 1.608
Mg2 Magnesium diatomic 1 Σg 48 21 -27 2.332
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.387
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2256 635 0.719
SNO Nitrogen oxide sulfide 3 A' 792 493 -300 1.608
ONNO NO dimer 3 A1 135 257 123 0.523
ONNO NO dimer 4 torsion A2 117 235 118 0.498
ONNO NO dimer 6 B2 429 613 184 0.700
ONONO Nitrosyl nitrite 9 B2 380 553 173 0.687
NSO sulfinyl amidogen 2 A' 1010 711 -299 1.421